Gaussian 09 GINC-KIMIK2032 CBGUSER 000052734 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19799999999987 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000052734.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 5 6 8 18 19 20 7 21 22 9 13 11 12 10 23 10 24 25 14 26 15 27 17 18 16 28 16 29 30 19 20 1.4665 1.3596 1.3606 1.1605 1.1607 1.1607 1.4916 1.0945 1.0974 1.3774 1.4063 1.3949 1.3949 1.3774 1.082 1.4168 1.0816 1.0809 1.3949 1.0836 1.3949 1.0866 1.3711 1.4478 1.3948 1.0862 1.395 1.086 1.086 1.4323 1.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 6 1 1 1 7 7 21 1 1 9 5 5 11 1 1 10 6 6 10 8 8 9 7 7 14 7 7 15 6 6 17 11 11 16 12 12 16 14 14 15 13 13 19 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 7 21 22 21 22 22 9 13 13 11 12 12 10 23 23 10 24 24 9 25 25 14 26 26 15 27 27 17 18 18 16 28 28 16 29 29 15 30 30 19 20 20 126.0841 123.0882 110.8277 111.8874 108.4944 107.2877 112.7352 109.6199 106.5364 107.2241 120.2976 132.4784 119.9983 120.0019 119.9997 107.1954 122.1843 130.6147 107.3768 125.9577 126.6655 107.376 125.6341 126.9896 120.0008 122.6359 117.3433 119.9989 120.7695 119.2316 121.8823 118.6878 119.4298 120.0027 120.0314 119.965 119.9994 120.0027 119.9979 119.9985 120.0053 119.9962 121.8627 120.6142 117.5231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 2 3 4 2 3 4 18 19 20 18 19 20 13 17 17 13 17 17 4 1 2 4 1 2 -1 -1 -1 -2 -2 -2 181.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2541 180.186 179.9833 180.1185 179.9936 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 8 8 8 5 5 8 8 5 5 6 6 1 1 21 21 22 22 1 1 13 13 1 1 9 9 5 5 12 12 5 5 11 11 1 1 23 23 6 6 24 24 7 7 26 26 7 7 27 27 6 6 18 18 11 11 28 28 12 12 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 7 21 22 7 21 22 9 13 9 13 10 23 10 23 11 12 11 12 11 12 10 24 10 24 17 18 17 18 14 26 14 26 15 27 15 27 9 25 9 25 8 25 8 25 16 28 16 28 16 29 16 29 19 20 19 20 15 30 15 30 14 30 14 30 89.9689 -35.0295 -149.7649 -90.0059 144.9956 30.2603 179.9878 0.0043 -0.0347 179.9817 -179.9816 -0.7585 0.0402 179.2633 45.0049 -134.9756 167.6203 -12.3602 -73.8901 106.1294 0.0153 -179.9515 179.9961 0.0293 -90.0255 89.98 89.9958 -89.9988 -179.9726 1.6971 0.0079 -178.3224 179.9867 0.0008 0.0062 -179.9797 -0.0293 179.7889 -179.163 0.6551 0.0087 -179.8063 179.9752 0.1603 -0.0123 -179.6641 178.4048 -1.247 -0.0159 -179.9783 179.9702 0.0078 0.0028 -179.9911 179.9973 0.0033 0.0026 -179.9332 179.6546 -0.2812 0.0116 179.9473 179.974 -0.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 9079 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00771 0.00926 0.01375 0.01653 0.01685 0.01992 0.02045 0.02097 0.02145 0.02156 0.02157 0.02157 0.02159 0.02165 0.02170 0.02226 0.02255 0.02444 0.02495 0.02689 0.03165 0.04193 0.05520 0.06098 0.06538 0.07263 0.08068 0.08483 0.08790 0.10236 0.13318 0.15158 0.15810 0.15972 0.15997 0.15999 0.16000 0.16002 0.16025 0.21739 0.21989 0.22082 0.22378 0.23144 0.23610 0.24155 0.24812 0.24996 0.25365 0.25732 0.27216 0.33892 0.33945 0.34361 0.35178 0.35241 0.35272 0.35280 0.35484 0.35721 0.35765 0.35878 0.37334 0.38141 0.39773 0.40451 0.40751 0.41419 0.42216 0.42493 0.44606 0.46325 0.46429 0.46504 0.46640 0.47351 0.49285 0.50687 0.52514 0.59999 1.16830 1.27340 1.27620 RFO step: Lambda=-1.10832680D-06. 1 2 3 0.00220848 0.00000271 0.00000000 0.00000175 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.80880 2.68708 2.61618 2.25883 2.26326 2.26250 2.88878 2.08133 2.08977 2.69337 2.73703 2.67876 2.67551 2.66366 2.05773 2.67671 2.05481 2.05544 2.66759 2.07304 2.67085 2.07237 2.66519 2.72677 2.67375 2.07023 2.67037 2.06973 2.07009 2.70653 2.71143 2.24281 2.13511 1.89202 1.98535 1.91952 1.84197 1.92892 1.91945 1.86289 1.86516 2.17943 2.23680 2.11019 2.08940 2.08279 1.90955 2.10542 2.26816 1.88856 2.18928 2.20405 1.86922 2.19823 2.21570 2.09982 2.09504 2.08827 2.10057 2.09171 2.09080 2.18196 2.08101 2.01898 2.09726 2.09135 2.09458 2.09654 2.08989 2.09668 2.08935 2.09656 2.09725 2.15496 2.11339 2.01483 3.13650 3.17662 3.15889 3.11697 3.15202 3.13484 1.08992 -1.08432 -3.08758 -1.85662 2.25233 0.24907 -2.97697 0.22454 -0.00884 -3.09052 3.00061 -0.13051 0.01956 -3.11156 0.76565 -2.41921 2.93483 -0.25003 -1.29596 1.80237 -0.00501 -3.09459 3.07407 -0.01552 -2.78160 0.41596 0.43293 -2.65269 3.09742 -0.05518 -0.00106 3.12952 -3.09158 0.06565 0.00742 -3.11853 -0.02247 3.11103 3.10736 -0.04232 0.01665 -3.11675 3.10568 -0.02772 -0.00543 3.13445 -3.13606 0.00382 -0.00731 -3.13560 3.11866 -0.00963 0.08900 -3.05639 -3.10679 0.03101 0.00557 3.13941 -3.13430 -0.00047 0.00077 -3.13306 3.12901 -0.00482 -0.00003 -0.00012 0.00009 0.00018 0.00022 0.00021 0.00000 0.00006 -0.00003 0.00008 -0.00009 0.00000 -0.00002 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 0.00003 0.00001 -0.00012 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00007 -0.00015 0.00018 -0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00021 0.00017 -0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00010 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 0.00009 -0.00002 -0.00014 0.00015 -0.00004 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00007 -0.00005 -0.00006 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00011 0.00002 0.00007 -0.00002 -0.00001 -0.00008 0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00007 0.00004 0.00003 -0.00001 -0.00011 -0.00008 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00008 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00001 -0.00015 0.00015 0.00023 0.00021 0.00013 0.00002 -0.00013 0.00042 -0.00025 0.00006 0.00001 0.00022 0.00002 -0.00013 -0.00003 0.00000 0.00003 0.00004 0.00002 0.00002 0.00034 0.00011 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00009 -0.00005 -0.00045 0.00004 0.00021 -0.00047 -0.00014 0.00005 -0.00040 0.00063 0.00041 -0.00022 0.00002 0.00019 0.00009 -0.00001 -0.00005 -0.00004 0.00025 -0.00022 0.00008 -0.00019 0.00017 -0.00001 -0.00012 0.00013 0.00003 -0.00003 -0.00001 0.00002 -0.00007 0.00005 0.00036 0.00042 -0.00075 0.00000 -0.00006 0.00006 0.00004 -0.00007 0.00003 -0.00004 0.00006 -0.00002 -0.00011 0.00004 0.00005 -0.00047 -0.00045 0.00154 0.00023 -0.00233 0.00118 -0.00011 0.00087 0.00044 0.00132 0.00230 0.00187 0.00060 0.00074 -0.00067 -0.00053 -0.00111 -0.00008 0.00014 0.00116 -0.00015 0.00040 -0.00100 -0.00045 -0.00035 0.00020 0.00096 -0.00010 0.00080 -0.00025 -0.00193 -0.00246 -0.00174 -0.00228 0.00044 0.00005 -0.00012 -0.00050 -0.00020 0.00008 0.00035 0.00064 0.00046 0.00022 -0.00068 -0.00093 -0.00088 -0.00063 0.00017 0.00042 -0.00016 -0.00020 0.00022 0.00018 -0.00029 -0.00032 -0.00058 -0.00061 0.00050 -0.00074 0.00104 -0.00019 0.00022 0.00018 0.00025 0.00021 0.00001 0.00005 0.00004 0.00008 -0.00004 -0.00006 0.00024 -0.00010 -0.00015 -0.00013 -0.00013 0.00005 0.00008 -0.00031 -0.00001 -0.00009 -0.00004 -0.00013 -0.00009 0.00003 0.00004 0.00005 0.00002 -0.00004 0.00002 -0.00003 -0.00059 0.00003 -0.00006 -0.00003 -0.00001 -0.00001 0.00000 -0.00008 0.00018 0.00037 0.00013 -0.00049 0.00050 -0.00003 0.00002 0.00015 -0.00047 -0.00022 0.00031 -0.00028 -0.00004 -0.00013 0.00014 0.00000 0.00039 -0.00044 0.00005 0.00009 0.00030 -0.00031 -0.00027 0.00036 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00036 -0.00017 0.00056 0.00000 0.00008 -0.00009 -0.00002 0.00007 -0.00006 -0.00001 -0.00004 0.00005 -0.00009 -0.00001 0.00010 0.00034 -0.00057 -0.00088 -0.00144 0.00031 0.00316 0.00028 -0.00027 0.00000 0.00025 -0.00029 -0.00003 -0.00092 -0.00073 -0.00086 -0.00066 -0.00034 -0.00026 -0.00044 -0.00036 0.00178 0.00171 0.00223 0.00216 0.00175 0.00169 0.00183 0.00032 0.00161 0.00010 0.00142 0.00068 0.00165 0.00091 -0.00023 -0.00001 -0.00016 0.00005 0.00015 0.00028 0.00008 0.00021 0.00157 0.00114 0.00147 0.00104 -0.00209 -0.00166 -0.00055 -0.00011 0.00007 0.00016 -0.00014 -0.00005 0.00009 0.00020 -0.00004 0.00007 -0.00117 -0.00152 -0.00047 -0.00082 0.00010 -0.00015 0.00001 -0.00024 -0.00018 0.00007 -0.00029 -0.00004 0.00005 -0.00004 0.00009 0.00005 0.00008 0.00008 0.00000 0.00006 -0.00005 0.00010 -0.00026 -0.00003 -0.00003 0.00009 -0.00007 -0.00010 0.00002 0.00005 0.00006 0.00000 0.00005 0.00000 -0.00025 0.00014 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00017 0.00014 -0.00008 0.00017 -0.00028 0.00003 -0.00017 0.00007 -0.00025 0.00016 0.00018 0.00008 -0.00025 0.00015 -0.00005 0.00012 -0.00006 0.00035 -0.00019 -0.00018 0.00017 0.00011 -0.00015 -0.00028 0.00024 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00009 0.00006 0.00000 0.00025 -0.00019 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00002 -0.00019 0.00003 0.00016 -0.00013 -0.00102 0.00066 -0.00122 -0.00202 0.00433 0.00017 0.00061 0.00043 0.00157 0.00201 0.00184 -0.00032 0.00002 -0.00153 -0.00119 -0.00145 -0.00034 -0.00031 0.00080 0.00162 0.00211 0.00122 0.00171 0.00140 0.00189 0.00278 0.00022 0.00241 -0.00015 -0.00050 -0.00178 -0.00009 -0.00136 0.00021 0.00004 -0.00028 -0.00046 -0.00005 0.00036 0.00043 0.00085 0.00204 0.00136 0.00079 0.00012 -0.00297 -0.00229 -0.00037 0.00031 -0.00009 -0.00003 0.00008 0.00014 -0.00020 -0.00013 -0.00062 -0.00054 -0.00068 -0.00226 0.00057 -0.00101 0.00032 0.00003 0.00026 -0.00003 -0.00017 0.00012 -0.00025 0.00005 2.80885 2.68703 2.61627 2.25888 2.26334 2.26258 2.88878 2.08139 2.08972 2.69347 2.73677 2.67873 2.67548 2.66376 2.05766 2.67660 2.05483 2.05549 2.66765 2.07304 2.67089 2.07236 2.66494 2.72691 2.67371 2.07023 2.67037 2.06974 2.07009 2.70636 2.71157 2.24273 2.13528 1.89174 1.98538 1.91935 1.84204 1.92868 1.91961 1.86308 1.86525 2.17918 2.23695 2.11015 2.08952 2.08273 1.90990 2.10523 2.26799 1.88872 2.18938 2.20390 1.86894 2.19847 2.21573 2.09987 2.09500 2.08826 2.10060 2.09162 2.09086 2.18195 2.08126 2.01879 2.09726 2.09137 2.09455 2.09656 2.08989 2.09665 2.08930 2.09658 2.09727 2.15477 2.11341 2.01499 3.13637 3.17560 3.15955 3.11576 3.15000 3.13917 1.09009 -1.08371 -3.08714 -1.85505 2.25434 0.25091 -2.97729 0.22456 -0.01037 -3.09171 2.99916 -0.13085 0.01925 -3.11076 0.76728 -2.41710 2.93605 -0.24832 -1.29456 1.80425 -0.00223 -3.09437 3.07648 -0.01567 -2.78211 0.41418 0.43285 -2.65405 3.09763 -0.05514 -0.00135 3.12907 -3.09163 0.06601 0.00785 -3.11769 -0.02044 3.11239 3.10815 -0.04221 0.01368 -3.11903 3.10530 -0.02741 -0.00552 3.13441 -3.13598 0.00396 -0.00751 -3.13573 3.11804 -0.01018 0.08832 -3.05865 -3.10621 0.03000 0.00589 3.13943 -3.13404 -0.00050 0.00060 -3.13293 3.12876 -0.00477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000060 0.008268 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850657e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 5 6 8 18 19 20 7 21 22 9 13 11 12 10 23 10 24 25 14 26 15 27 17 18 16 28 16 29 30 19 20 1.4864 1.4219 1.3844 1.1953 1.1977 1.1973 1.5287 1.1014 1.1059 1.4253 1.4484 1.4175 1.4158 1.4096 1.0889 1.4165 1.0874 1.0877 1.4116 1.097 1.4134 1.0966 1.4104 1.4429 1.4149 1.0955 1.4131 1.0953 1.0954 1.4322 1.4348 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 6 1 1 1 7 7 21 1 1 9 5 5 11 1 1 10 6 6 10 8 8 9 7 7 14 7 7 15 6 6 17 11 11 16 12 12 16 14 14 15 13 13 19 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 7 21 22 21 22 22 9 13 13 11 12 12 10 23 23 10 24 24 9 25 25 14 26 26 15 27 27 17 18 18 16 28 28 16 29 29 15 30 30 19 20 20 128.5036 122.3328 108.4047 113.7519 109.9803 105.5369 110.5192 109.9765 106.7359 106.866 124.8723 128.1589 120.9051 119.7138 119.3352 109.4092 120.6314 129.9561 108.2064 125.4363 126.2828 107.0983 125.9495 126.9503 120.311 120.037 119.6491 120.3539 119.8461 119.794 125.0168 119.2332 115.6788 120.164 119.8254 120.0105 120.1229 119.7419 120.1308 119.711 120.124 120.1635 123.4703 121.0881 115.4413 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 2 3 4 2 3 18 19 20 18 19 13 17 17 13 17 4 1 2 4 1 -1 -1 -1 -2 -2 179.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 182.0069 180.9911 178.5893 180.5974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 8 8 8 5 5 8 8 5 5 6 6 1 1 21 21 22 22 1 1 13 13 1 1 9 9 5 5 12 12 5 5 11 11 1 1 23 23 6 6 24 24 7 7 26 26 7 7 27 27 6 6 18 18 11 11 28 28 12 12 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 7 21 22 7 21 22 9 13 9 13 10 23 10 23 11 12 11 12 11 12 10 24 10 24 17 18 17 18 14 26 14 26 15 27 15 27 9 25 9 25 8 25 8 25 16 28 16 28 16 29 16 29 19 20 19 20 15 30 15 30 14 30 14 62.4478 -62.1269 -176.9051 -106.3762 129.0491 14.2709 -170.5677 12.8652 -0.5068 -177.0739 171.922 -7.4776 1.1206 -178.279 43.8688 -138.6105 168.1534 -14.3259 -74.2528 103.268 -0.2869 -177.3069 176.131 -0.889 -159.374 23.8327 24.8053 -151.988 177.4691 -3.1616 -0.0609 179.3083 -177.1345 3.7613 0.4254 -178.6788 -1.2875 178.2491 178.0385 -2.4249 0.9542 -178.5764 177.9421 -1.5885 -0.3113 179.5907 -179.6829 0.219 -0.4188 -179.6566 178.6859 -0.5519 5.0991 -175.1182 -178.0058 1.7769 0.3193 179.8747 -179.5824 -0.027 0.0444 -179.5108 179.2792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206540 0.000000 4.047195 6.022393 0.000000 5.645356 4.000233 4.429338 0.000000 1.466549 4.370136 4.440767 5.551681 0.000000 1.359636 3.497673 3.629370 4.851853 2.519556 0.000000 2.450859 5.388448 3.789134 5.512009 1.491635 3.330619 0.000000 1.360605 5.285306 4.711296 6.907447 2.486101 2.239503 3.295914 0.000000 2.203399 4.362438 4.112013 5.850102 3.630109 1.377411 4.401545 2.251705 0.000000 2.203787 5.381736 4.755880 7.036774 3.615501 2.251700 4.385039 1.377433 1.416775 0.000000 2.910497 6.497249 3.614761 6.413228 2.500283 3.818451 1.394927 3.254013 4.551147 4.264762 0.000000 3.622074 5.578506 4.074620 5.019340 2.500265 4.244140 1.394854 4.635437 5.458730 5.656538 2.416019 0.000000 2.399078 2.608122 3.517085 3.497722 2.933008 1.406314 3.566386 3.563294 2.547791 3.643164 4.359725 4.031197 0.000000 4.248285 7.581329 3.744257 6.832763 3.782112 4.998730 2.416073 4.575867 5.698758 5.469509 1.394903 2.789817 5.368977 0.000000 4.764135 6.810574 4.190162 5.545592 3.782105 5.331123 2.416017 5.642486 6.446890 6.612478 2.789758 1.394938 5.105981 2.416005 0.000000 5.016061 7.717659 4.032991 6.442035 4.281465 5.648676 2.789830 5.618070 6.549841 6.533255 2.415970 2.416152 5.688431 1.394781 1.395002 0.000000 3.266010 3.501616 2.592994 2.593116 3.558650 2.427820 3.637951 4.421636 3.428535 4.516053 4.326146 3.775849 1.371057 5.021722 4.556449 5.122601 0.000000 3.280060 1.160515 4.890541 3.541328 3.576043 2.455312 4.484377 4.423455 3.440197 4.516577 5.498686 4.775001 1.447786 6.561372 5.968124 6.763412 2.434454 0.000000 3.484460 4.883989 1.160716 3.492667 3.858022 2.870008 3.490370 4.395860 3.594259 4.464649 3.730956 3.726680 2.450408 4.166752 4.163164 4.366697 1.432285 3.767601 0.000000 4.551054 3.556775 3.492008 1.160666 4.585503 3.738253 4.587556 5.782736 4.743304 5.900316 5.425829 4.317253 2.435580 5.951909 4.962526 5.746267 1.432454 2.812063 2.449399 0.000000 2.089718 3.524956 4.792801 4.937464 1.094464 2.693059 2.164414 3.294081 3.967833 4.245010 3.418086 2.630383 2.631604 4.573420 4.018955 4.811537 3.323326 2.884769 3.994791 4.091531 0.000000 2.076467 5.002349 5.427864 6.577826 1.097444 3.319782 2.128071 2.600503 4.230151 3.898743 2.894148 3.124559 3.903943 4.178301 4.341019 4.763652 4.641511 4.365396 4.922882 5.645772 1.756692 0.000000 2.142448 6.106675 5.415234 7.756011 2.755406 3.261676 3.435869 1.081951 3.316306 2.237909 3.218280 4.812963 4.510295 4.502156 5.751217 5.623920 5.316590 5.308646 5.211384 6.649395 3.688474 2.467257 0.000000 3.249585 4.561270 4.404861 5.924140 4.634162 2.194707 5.353112 3.298873 1.081606 2.237685 5.488099 6.314714 2.966628 6.542289 7.249849 7.349964 3.708279 3.720488 3.897563 4.886099 4.857466 5.281674 4.339950 0.000000 3.248106 6.308528 5.508482 8.022540 4.609494 3.299421 5.324916 2.191005 2.240172 1.080897 5.026983 6.637394 4.666395 6.155209 7.528094 7.320297 5.503408 5.497476 5.350045 6.887811 5.284198 4.765178 2.712108 2.712995 0.000000 2.728899 6.747014 3.962510 7.065362 2.751556 3.716744 2.179546 2.604330 4.152144 3.576657 1.083618 3.414759 4.576481 2.123334 3.872305 3.379107 4.748153 5.741299 4.133235 6.000681 3.806684 2.953515 2.427831 5.109350 4.192872 0.000000 3.938535 5.016926 4.673004 4.586271 2.720288 4.428467 2.162671 5.102864 5.753137 6.096349 3.405862 1.086615 3.955174 3.876362 2.146392 3.395634 3.773997 4.383749 4.095800 4.041221 2.397636 3.326429 5.350981 6.564261 7.130149 4.326649 0.000000 4.918493 8.484238 4.155043 7.701532 4.653244 5.651747 3.400601 4.994716 6.145341 5.774179 2.154564 3.876002 6.161700 1.086195 3.400110 2.153749 5.808166 7.428351 4.792124 6.798211 5.530013 4.965551 4.832540 6.942564 6.302586 2.436433 4.962538 0.000000 5.695939 7.225988 4.848919 5.560615 4.652821 6.165750 3.400195 6.657222 7.340716 7.607498 3.875781 2.154148 5.747021 3.400141 1.086023 2.154155 5.075858 6.474689 4.781907 5.192245 4.701176 5.208647 6.791946 8.093382 8.550113 4.958238 2.468644 4.296859 0.000000 6.068636 8.698247 4.606948 7.074230 5.367468 6.650103 3.875833 6.620532 7.501594 7.485123 3.400151 3.400265 6.649650 2.154019 2.154121 1.086003 5.959846 7.741877 5.095530 6.472806 5.877809 5.828400 6.599558 8.253092 8.223294 4.268910 4.290312 2.480398 2.480918 0.000000 0.4566250 0.3433145 0.2577714 -10.01537 -9.98486 -9.98334 -9.98146 -9.96632 -9.95353 -9.93731 -9.92952 -9.91828 -9.91609 -9.91495 -9.91445 -9.91398 -9.91055 -9.90406 -0.95550 -0.89795 -0.88827 -0.88524 -0.83033 -0.80917 -0.76926 -0.73284 -0.70635 -0.69557 -0.66806 -0.64482 -0.59851 -0.57047 -0.55663 -0.55441 -0.54251 -0.52154 -0.50914 -0.48462 -0.44685 -0.43566 -0.42548 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15915 0.83099 0.83598 0.66064 1.04405 1.01826 1.05351 0.20581 0.08469 0.21543 1.16042 0.82956 0.95555 0.75744 0.94520 0.83179 0.94018 0.16452 0.19245 0.16750 1.16043 0.82953 0.95603 0.76777 0.95010 0.81705 0.94608 0.16391 0.19054 0.16866 1.16043 0.82955 0.95578 0.76490 0.83893 1.05558 0.81940 0.18749 0.14304 0.19171 1.17421 0.81408 0.73014 0.72295 0.89611 0.93659 0.85449 0.13509 0.23201 0.11673 1.17406 0.81400 0.74868 0.28843 0.86576 0.92238 0.90830 0.03773 -0.12166 0.07080 1.17432 0.81396 0.75869 0.32353 0.86578 0.90880 0.84925 -0.05172 -0.18558 -0.00564 1.17427 0.81421 0.75821 0.43603 0.92402 0.81676 0.89914 0.18860 0.07506 0.15470 1.17430 0.81413 0.74704 0.54492 0.89816 0.87574 0.87891 0.22794 0.04016 0.21618 1.17430 0.81421 0.74860 0.50502 0.85688 0.92537 0.87017 0.09088 0.15718 0.16262 1.17433 0.81399 0.75241 0.53615 0.87308 0.93072 0.83924 0.08205 0.21617 0.13658 1.17434 0.81401 0.75135 0.54325 0.88702 0.90503 0.84746 0.19152 0.11764 0.23592 1.17430 0.81373 0.76271 0.41564 0.83387 0.96233 0.82914 0.06738 -0.13533 0.11482 1.17438 0.81408 0.75717 0.51883 0.87655 0.90772 0.83884 0.13139 0.01934 0.19433 1.17438 0.81411 0.75712 0.50950 0.86743 0.92569 0.83196 0.05315 0.16630 0.11826 1.17439 0.81413 0.75716 0.52380 0.88481 0.90628 0.83252 0.16322 0.04041 0.14046 1.17430 0.81389 0.75872 0.40007 0.86407 0.90355 0.86872 0.05938 -0.11623 0.04174 1.17452 0.81353 0.78010 0.30374 0.88399 0.80580 0.88018 0.16679 0.23950 0.19067 1.17447 0.81355 0.77683 0.31341 0.88361 0.81447 0.88165 0.16315 0.23455 0.17139 1.17448 0.81356 0.77747 0.29835 0.82648 0.93743 0.81711 0.21062 0.16149 0.21844 0.51810 0.23317 0.51423 0.23061 0.51564 0.21266 0.51568 0.21695 0.51563 0.22931 0.52157 0.22962 0.52039 0.23559 0.51982 0.24454 0.51983 0.24155 0.51966 0.24131 3.3834 3.3335 0.8331 4.8222 -120.5289 -116.7065 -119.1640 -6.6453 10.2764 -1.3336 -1.7291 2.0933 -0.3642 -6.6453 10.2764 -1.3336 62.6571 61.0600 10.9083 45.5275 7.7982 -57.0016 -3.1254 5.1513 -1.9765 -4.4157 -3268.5155 -2332.3457 -993.9270 -100.6897 45.0704 -109.8129 -29.2243 60.8786 9.8563 -929.9799 -756.2620 -501.2101 -2.2483 39.1664 -0.6728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794126 0.000000 5.177209 6.080161 0.000000 6.092854 3.927821 4.414042 0.000000 1.486350 3.412226 6.255332 6.385187 0.000000 1.421940 3.577581 3.857413 4.983419 2.619681 0.000000 2.525159 3.761323 6.238081 6.258360 1.528675 3.267975 0.000000 1.384420 5.131552 5.578886 7.243205 2.515345 2.276311 3.511251 0.000000 2.286767 4.916978 3.480290 5.766415 3.737052 1.425268 4.416673 2.273147 0.000000 2.280440 5.708339 4.725259 7.104995 3.696166 2.302011 4.538382 1.409551 1.416452 0.000000 3.016246 4.959232 5.999460 6.800696 2.563638 3.621155 1.417539 3.616145 4.443354 4.452349 0.000000 3.725173 3.525081 6.964040 6.113057 2.546953 4.276992 1.415819 4.847877 5.568163 5.856818 2.445500 0.000000 2.544550 2.638063 3.618506 3.577713 3.186402 1.448373 3.517472 3.670988 2.584576 3.714529 4.079663 4.088434 0.000000 4.386414 5.766303 6.530330 7.178018 3.859696 4.804821 2.453963 4.989862 5.602487 5.713965 1.411629 2.823657 5.020177 0.000000 4.903847 4.596846 7.432857 6.538006 3.850161 5.321271 2.454490 5.945307 6.535012 6.867961 2.824580 1.413351 5.033416 2.445532 0.000000 5.173554 5.618779 7.235051 7.059716 4.365821 5.545017 2.838006 6.007232 6.552674 6.810760 2.449855 2.449290 5.441317 1.414887 1.413096 0.000000 3.827044 3.486939 2.629475 2.631979 4.528529 2.535979 4.603944 4.796090 3.176268 4.522731 4.934380 5.036824 1.410357 5.624905 5.722021 5.991798 0.000000 3.009409 1.195319 4.943272 3.540573 3.031597 2.494226 3.394760 4.331356 3.812628 4.727482 4.375741 3.540724 1.442944 5.264982 4.600421 5.365053 2.415551 0.000000 4.402738 4.890942 1.197666 3.487595 5.363559 3.033202 5.385149 5.048619 3.055159 4.421862 5.369930 6.013360 2.503684 5.984199 6.574545 6.563142 1.432233 3.769276 0.000000 5.012910 3.485116 3.478984 1.197262 5.455664 3.836109 5.405888 6.107073 4.580867 5.922832 5.877544 5.489313 2.477429 6.383977 6.036065 6.462664 1.434829 2.777706 2.423971 0.000000 2.130976 2.598279 6.595740 6.044857 1.101393 2.963760 2.174912 3.277455 4.216589 4.358955 3.461729 2.638995 3.157618 4.625166 4.048371 4.861702 4.525609 2.539935 5.581924 5.237295 0.000000 2.076708 4.341311 7.141806 7.480364 1.105858 3.443601 2.171368 2.540344 4.320814 3.915346 2.968875 3.159405 4.219031 4.255030 4.389762 4.833918 5.573212 4.072708 6.323898 6.544284 1.771286 0.000000 2.153722 5.778419 6.623003 8.214444 2.756358 3.305878 3.753329 1.088905 3.341482 2.268024 3.823910 5.081474 4.640727 5.175493 6.163697 6.206211 5.825986 5.124224 6.112617 7.102272 3.564849 2.318708 0.000000 3.337277 5.450790 2.749223 5.583443 4.752973 2.238494 5.334468 3.326568 1.087359 2.238654 5.295831 6.404858 2.961448 6.333227 7.291087 7.262479 3.079183 4.304512 2.569777 4.426494 5.152835 5.393586 4.370141 0.000000 3.327096 6.770501 5.204647 8.010964 4.686989 3.357069 5.516443 2.229361 2.245364 1.087690 5.294949 6.870766 4.733130 6.503561 7.842737 7.687750 5.415495 5.788364 5.113969 6.825556 5.374285 4.759717 2.748020 2.713873 0.000000 2.760068 5.500923 5.721862 7.200922 2.776195 3.392753 2.183947 2.959840 3.888501 3.676655 1.097006 3.441889 4.190211 2.174449 3.921549 3.441139 5.034890 4.761385 5.243046 6.169591 3.823692 3.018581 3.145974 4.750852 4.399105 0.000000 4.010529 2.924261 7.406341 5.993437 2.746234 4.545390 2.180047 5.222893 5.922647 6.262773 3.440475 1.096648 4.195775 3.920150 2.177265 3.441020 5.201994 3.292482 6.356096 5.485571 2.381548 3.345896 5.460155 6.749621 7.307710 4.350332 0.000000 5.057632 6.751314 6.675684 7.824138 4.736890 5.402177 3.444722 5.449651 5.980083 6.020440 2.175123 3.919156 5.720638 1.095520 3.439094 2.180046 6.187532 6.152455 6.314733 7.005964 5.591563 5.054408 5.606458 6.630513 6.680093 2.499175 5.015605 0.000000 5.838983 4.898638 8.178844 6.748458 4.721203 6.199576 3.443998 6.945550 7.471840 7.874759 3.919794 2.175551 5.736912 3.439922 1.095252 2.179503 6.339038 5.114079 7.279262 6.429308 4.727691 5.254321 7.164551 8.191315 8.872923 5.016749 2.501621 4.346848 0.000000 6.239844 6.525811 7.860315 7.629844 5.461220 6.540626 3.933444 7.039907 7.500892 7.786725 3.442419 3.442536 6.367134 2.181202 2.180014 1.095446 6.770898 6.303286 7.264144 7.132193 5.936510 5.906337 7.229074 8.148019 8.629001 4.344808 4.345987 2.512596 2.513319 0.000000 0.4198716 0.2940604 0.2355720 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 215 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8962 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -833.176508012082 -833.185686895004 -0.009178882922 -833.276701805383 -0.091014910379 -832.987351885190 0.289349920193 -833.425757662679 -0.438405777489 -833.452577136231 -0.026819473553 -833.460838200007 -0.008261063776 -833.461436277009 -0.000598077002 -833.461551224807 -0.000114947798 -833.461568056853 -0.000016832047 -833.461570823180 -0.000002766326 -833.461546288610 0.000024534569 -833.461544615121 0.000001673489 -833.461547154875 -0.000002539754 -833.461547212431 -0.000000057556 -833.461547354015 -0.000000141584 -833.461547375484 -0.000000021469 -833.461547377328 -0.000000001844 -833.461547377439 -0.000000000111 -833.461547377545 -0.000000000106 -833.461547377482 0.000000000063 -833.461547377 21 8.306526610318e+02 -4.702277964843e+03 1.655361047137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33112242e+00 1.31151870e+00 3.27756807e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026172672 -0.002330521 0.038045525 -0.056947918 -0.010155705 0.055588311 0.053096793 0.008046668 -0.053069925 -0.023776748 -0.070657387 0.013487179 -0.007263103 0.007975539 0.004252869 0.003437127 0.023059814 -0.008571829 -0.004678863 -0.001677678 0.002895186 0.008861100 0.017177925 0.002230759 -0.018821987 0.008525216 -0.021457571 -0.006290463 0.018333395 -0.014755947 0.009961502 0.006972693 -0.005261313 -0.002339432 -0.007397302 0.004576307 -0.026713356 -0.037496098 0.010798576 0.005654726 0.004427128 -0.005421567 0.003656034 -0.010601303 0.003286512 0.010359202 -0.007205799 -0.004633353 -0.000093631 -0.011264081 -0.001791759 0.058434311 0.008929993 -0.057007889 -0.050130992 -0.007230509 0.048766528 0.023645990 0.061453568 -0.014619953 -0.001212690 -0.005652472 0.003967698 -0.000375063 0.004587899 0.004312366 0.002414381 0.001738134 0.002581114 -0.003770906 -0.000734336 -0.002955067 -0.001346064 0.003920484 -0.003266194 -0.006141719 0.006123729 -0.001518936 -0.005214874 -0.002125231 0.004784434 0.003223997 0.002831579 -0.004388954 0.001245072 -0.006144979 0.001802737 0.004954903 -0.003430361 -0.002655842 0.070657387 0.021686700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.501069648374 -833.501165359766 -0.000095711393 -833.501166058294 -0.000000698528 -833.501164853967 0.000001204327 -833.501195376740 -0.000030522772 -833.501194006680 0.000001370059 -833.501195772830 -0.000001766150 -833.501195768314 0.000000004516 -833.501195855035 -0.000000086720 -833.501195858227 -0.000000003192 -833.501195859187 -0.000000000960 -833.501195859320 -0.000000000134 -833.501195859324 -0.000000000004 -833.501195859341 -0.000000000017 -833.501195859 14 8.291894092316e+02 -4.608669353599e+03 1.609398651731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.096466 -14.055042 -14.043603 -14.038036 -10.014611 -10.008208 -9.986973 -9.986528 -9.978419 -9.977120 -9.972260 -9.972077 -9.939178 -9.936922 -9.932617 -9.924583 -9.923577 -9.923267 -9.922563 -9.922253 -0.949387 -0.878573 -0.866730 -0.854687 -0.810639 -0.801375 -0.771529 -0.725372 -0.709687 -0.692098 -0.668401 -0.651114 -0.589439 -0.569554 -0.563107 -0.556786 -0.527263 -0.515838 -0.510028 -0.481107 -0.449944 -0.444516 -0.426587 -0.422432 -0.417009 -0.401505 -0.399274 -0.389292 -0.384087 -0.377157 -0.371216 -0.353253 -0.340004 -0.338762 -0.335759 -0.333636 -0.324598 -0.323642 -0.323489 -0.319394 -0.316036 -0.310236 -0.285125 -0.256678 -0.243565 -0.240085 -0.225906 -0.153719 -0.065877 -0.062587 -0.055645 -0.054311 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2.953971 2.946248 2.998054 3.262675 3.307410 2.839343 2.997499 2.756543 2.756753 2.569829 3.012343 2.787122 2.834509 3.826664 2.896895 3.736909 2.907901 2.938055 4.022178 3.201749 3.758958 57.416091 57.408892 57.404903 57.408976 57.407760 57.406414 57.410466 57.399040 57.404822 57.404559 57.391178 57.406663 57.397362 57.383101 57.388772 57.381921 80.061646 80.059323 80.069944 80.058163 8.291894092316D+02 PT5688.500S 2017-05-17T17:09:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.108509 0.055397 0.049911 0.053195 -0.612404 0.291517 0.548593 -0.241008 -0.417493 -0.305227 -0.354720 -0.467539 0.161397 -0.232633 -0.217906 -0.237160 0.231779 -0.238830 -0.227082 -0.235421 0.248731 0.255158 0.271701 0.267374 0.255058 0.248806 0.244017 0.235646 0.238626 0.239025 0.00000 -10.00821 -9.98697 -9.98653 -9.97842 -9.97712 -9.97226 -9.97208 -9.93918 -9.93692 -9.93262 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15924 0.83096 0.82969 0.72561 1.05665 0.98654 1.02406 0.29604 0.09112 0.18889 1.16047 0.82954 0.95556 0.78894 0.80990 0.86534 1.01657 0.21638 0.19253 0.16395 1.16048 0.82956 0.95670 0.77956 0.81773 0.83462 1.03797 0.22253 0.20600 0.15414 1.16049 0.82954 0.95895 0.77927 0.84455 1.03986 0.80043 0.21597 0.15653 0.20327 1.17427 0.81413 0.72907 0.72804 0.87777 0.94784 0.83052 0.13619 0.21398 0.13109 1.17427 0.81401 0.75013 0.37769 0.86196 0.89295 0.84734 0.09960 -0.12468 -0.00606 1.17439 0.81404 0.75535 0.37444 0.84627 0.87439 0.86734 -0.01722 -0.11418 -0.07636 1.17440 0.81418 0.76734 0.45752 0.85986 0.82118 0.90297 0.20110 0.06926 0.12581 1.17436 0.81407 0.75394 0.56318 0.83677 0.88884 0.89391 0.23219 0.00750 0.17459 1.17434 0.81422 0.74937 0.53275 0.82569 0.93675 0.86891 0.17226 0.12343 0.10072 1.17437 0.81403 0.75047 0.56127 0.86349 0.89246 0.86054 0.09391 0.20984 0.15065 1.17439 0.81405 0.75291 0.56163 0.87953 0.87082 0.86235 0.16086 0.10950 0.22488 1.17435 0.81383 0.76056 0.43173 0.81069 0.91543 0.87580 0.17717 -0.10080 -0.10058 1.17442 0.81413 0.75630 0.52745 0.86724 0.87168 0.86438 0.12579 0.03987 0.18331 1.17442 0.81414 0.75673 0.52619 0.85808 0.89249 0.85263 0.06107 0.18087 0.10680 1.17443 0.81416 0.75676 0.53672 0.87596 0.87731 0.84686 0.16825 0.08976 0.09571 1.17419 0.81408 0.74340 0.41506 0.89506 0.87481 0.88299 0.17981 -0.06046 -0.11504 1.17456 0.81353 0.78221 0.35600 0.79849 0.82102 0.91724 0.20098 0.21634 0.15491 1.17455 0.81360 0.78116 0.34602 0.79980 0.80647 0.93233 0.21211 0.23610 0.14271 1.17454 0.81364 0.77929 0.32861 0.81291 0.92989 0.80041 0.20184 0.13842 0.24421 0.51148 0.21285 0.51101 0.25453 0.51152 0.22464 0.50970 0.21072 0.51047 0.22838 0.51513 0.24473 0.51377 0.23663 0.51537 0.25236 0.51509 0.24899 0.51510 0.24953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.188803 0.000816 0.000702 0.011133 -0.582893 0.312800 0.501532 -0.193623 -0.339359 -0.298427 -0.371042 -0.410915 0.241812 -0.224577 -0.223412 -0.235922 0.196086 -0.235285 -0.244845 -0.223773 0.275666 0.234456 0.263841 0.279574 0.261156 0.240142 0.249603 0.232263 0.235916 0.235375 0.00000 1.52663487e+00 2.42634061e+00 1.08157684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8803 6.1671 2.7491 7.7877 -114.8769 -116.0099 -128.4367 -12.7935 -2.2078 -0.7945 4.8976 3.7646 -8.6622 -12.7935 -2.2078 -0.7945 35.3629 104.3489 107.7807 52.5764 3.5434 -0.5409 29.6443 15.0754 22.8908 1.8911 -2899.6086 -2332.6310 -2155.9181 -220.4780 -633.6077 -264.6460 -85.6958 -644.7968 6.9844 -947.9009 -856.7045 -656.0160 -54.7646 -156.0852 -66.2368 0 -833.5011959 5.336E-9 8.479E-5 3.6412564,2.7988819,-6.4401383,-9.5116374,-1.6414571,-0.5907231 C01 [X(C16H10N4)] 1.5266349 2.4263406 1.0815768 @ -0.000035986 -0.000096004 0.000133039 -0.000016929 -0.000067594 0.000167900 -0.000060453 0.000097117 -0.000206078 -0.000131436 -0.000185322 -0.000009301 0.000046906 0.000088735 -0.000006266 0.000195853 -0.000110915 -0.000074221 -0.000033940 -0.000031114 0.000064803 -0.000111683 0.000006682 0.000002522 -0.000178085 0.000093569 0.000148808 0.000093428 0.000069497 -0.000158533 0.000004001 0.000011660 0.000034398 0.000000086 0.000013952 -0.000018209 -0.000060983 0.000081820 -0.000143837 0.000015146 -0.000032243 -0.000000213 -0.000000975 -0.000004062 -0.000007193 0.000024281 0.000010161 -0.000008347 -0.000132385 0.000157830 0.000020621 0.000091969 0.000041283 -0.000120505 0.000154595 -0.000140414 0.000262655 0.000215888 0.000089537 0.000052472 -0.000036043 -0.000076203 -0.000002664 -0.000020947 0.000000347 -0.000035887 -0.000004875 -0.000013632 -0.000024545 0.000001588 0.000015622 -0.000009131 0.000042846 0.000000224 -0.000061687 -0.000022411 -0.000000479 -0.000009049 -0.000047042 -0.000008219 -0.000020768 0.000002815 -0.000005847 0.000000936 0.000004335 -0.000002075 0.000019022 0.000000436 -0.000003911 0.000009258 248.19799999999987 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000052734 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7318.inp" -scrdir="/scratch/" chk=000052734-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000093 0.080943 0.029347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.635012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.5801394314 220 520 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794126 0.000000 5.177209 6.080161 0.000000 6.092854 3.927821 4.414042 0.000000 1.486351 3.412226 6.255331 6.385187 0.000000 1.421940 3.577580 3.857413 4.983418 2.619681 0.000000 2.525159 3.761323 6.238081 6.258360 1.528675 3.267975 0.000000 1.384420 5.131551 5.578886 7.243204 2.515345 2.276311 3.511251 0.000000 2.286766 4.916979 3.480290 5.766415 3.737052 1.425268 4.416673 2.273146 0.000000 2.280440 5.708339 4.725258 7.104995 3.696166 2.302010 4.538381 1.409550 1.416452 0.000000 3.016246 4.959233 5.999460 6.800696 2.563637 3.621155 1.417540 3.616145 4.443354 4.452349 0.000000 3.725174 3.525081 6.964040 6.113057 2.546953 4.276992 1.415819 4.847878 5.568163 5.856818 2.445500 0.000000 2.544551 2.638062 3.618506 3.577712 3.186402 1.448373 3.517472 3.670988 2.584576 3.714529 4.079663 4.088435 0.000000 4.386414 5.766303 6.530330 7.178019 3.859695 4.804822 2.453964 4.989862 5.602487 5.713965 1.411629 2.823657 5.020178 0.000000 4.903847 4.596846 7.432857 6.538006 3.850161 5.321271 2.454491 5.945307 6.535012 6.867961 2.824581 1.413351 5.033416 2.445532 0.000000 5.173554 5.618779 7.235050 7.059716 4.365820 5.545017 2.838006 6.007232 6.552673 6.810760 2.449855 2.449290 5.441316 1.414887 1.413097 0.000000 3.827044 3.486940 2.629474 2.631979 4.528529 2.535979 4.603944 4.796090 3.176269 4.522730 4.934380 5.036825 1.410357 5.624906 5.722021 5.991797 0.000000 3.009410 1.195319 4.943271 3.540573 3.031597 2.494225 3.394760 4.331356 3.812628 4.727482 4.375741 3.540725 1.442943 5.264982 4.600421 5.365053 2.415551 0.000000 4.402738 4.890942 1.197666 3.487595 5.363559 3.033202 5.385149 5.048618 3.055159 4.421861 5.369930 6.013360 2.503684 5.984199 6.574545 6.563142 1.432233 3.769275 0.000000 5.012909 3.485116 3.478984 1.197262 5.455664 3.836108 5.405888 6.107072 4.580867 5.922831 5.877545 5.489314 2.477429 6.383977 6.036065 6.462664 1.434828 2.777705 2.423971 0.000000 2.130976 2.598280 6.595740 6.044857 1.101393 2.963760 2.174912 3.277455 4.216589 4.358954 3.461728 2.638995 3.157618 4.625165 4.048371 4.861701 4.525610 2.539936 5.581924 5.237295 0.000000 2.076709 4.341311 7.141806 7.480364 1.105859 3.443601 2.171368 2.540345 4.320814 3.915346 2.968876 3.159405 4.219032 4.255031 4.389763 4.833918 5.573212 4.072708 6.323898 6.544284 1.771285 0.000000 2.153722 5.778418 6.623003 8.214444 2.756358 3.305878 3.753329 1.088906 3.341481 2.268024 3.823910 5.081474 4.640728 5.175493 6.163697 6.206211 5.825987 5.124224 6.112617 7.102271 3.564848 2.318708 0.000000 3.337277 5.450790 2.749224 5.583443 4.752973 2.238494 5.334468 3.326567 1.087360 2.238653 5.295831 6.404859 2.961448 6.333227 7.291087 7.262479 3.079184 4.304512 2.569777 4.426494 5.152835 5.393586 4.370141 0.000000 3.327095 6.770501 5.204647 8.010963 4.686989 3.357068 5.516443 2.229360 2.245363 1.087690 5.294949 6.870766 4.733130 6.503561 7.842737 7.687749 5.415495 5.788364 5.113968 6.825555 5.374285 4.759717 2.748021 2.713872 0.000000 2.760068 5.500923 5.721861 7.200922 2.776194 3.392753 2.183947 2.959840 3.888500 3.676654 1.097005 3.441888 4.190211 2.174449 3.921548 3.441139 5.034890 4.761385 5.243046 6.169590 3.823691 3.018581 3.145974 4.750851 4.399105 0.000000 4.010530 2.924260 7.406341 5.993436 2.746234 4.545389 2.180047 5.222894 5.922647 6.262773 3.440476 1.096649 4.195775 3.920150 2.177265 3.441021 5.201994 3.292482 6.356095 5.485571 2.381548 3.345896 5.460155 6.749621 7.307710 4.350331 0.000000 5.057632 6.751314 6.675684 7.824138 4.736890 5.402178 3.444723 5.449650 5.980082 6.020439 2.175123 3.919156 5.720639 1.095520 3.439094 2.180045 6.187532 6.152455 6.314732 7.005964 5.591562 5.054408 5.606458 6.630513 6.680093 2.499174 5.015605 0.000000 5.838984 4.898638 8.178844 6.748458 4.721203 6.199576 3.443998 6.945550 7.471841 7.874759 3.919795 2.175551 5.736912 3.439923 1.095252 2.179503 6.339038 5.114080 7.279262 6.429308 4.727691 5.254321 7.164552 8.191316 8.872923 5.016749 2.501621 4.346848 0.000000 6.239845 6.525811 7.860315 7.629844 5.461220 6.540627 3.933445 7.039907 7.500892 7.786725 3.442420 3.442536 6.367134 2.181203 2.180014 1.095446 6.770898 6.303286 7.264144 7.132193 5.936510 5.906337 7.229074 8.148019 8.629002 4.344808 4.345988 2.512596 2.513319 0.000000 C16H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:16,14,15,10,11,12,9,8,19,20,18,5,7,17,13,6,3,4,2,1/E:(2,3)(5,6)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:30NN1N1N1CC3C3C3C3C3C3C3C3C3C3C3C3C2C2C2HHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s8s9;s7;s7;s6;s11;s12;s14s15;s13;s2s13;s3s17;s4s17;s5;s5;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198716 0.2940604 0.2355720 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8962 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -833.252660097340 -833.310238020293 -0.057577922954 -833.375053006772 -0.064814986478 -832.898225150278 0.476827856493 -833.472072252191 -0.573847101913 -833.500472517936 -0.028400265745 -833.500981491628 -0.000508973692 -833.501154396409 -0.000172904781 -833.501174369770 -0.000019973361 -833.501095932069 0.000078437702 -833.501088115246 0.000007816823 -833.501096580340 -0.000008465095 -833.501096740828 -0.000000160488 -833.501096844741 -0.000000103913 -833.501096879373 -0.000000034632 -833.501096880478 -0.000000001105 -833.501096880547 -0.000000000069 -833.501096880611 -0.000000000064 -833.501096880592 0.000000000019 -833.501096881 19 8.291899173979e+02 -4.608670208462e+03 1.609399054752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906071. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.10D-14 1.08D-09 XBig12= 8.92D+02 1.94D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.10D-14 1.08D-09 XBig12= 2.99D+02 2.80D+00. 90 vectors produced by pass 2 Test12= 1.10D-14 1.08D-09 XBig12= 3.11D+00 2.40D-01. 90 vectors produced by pass 3 Test12= 1.10D-14 1.08D-09 XBig12= 4.63D-03 9.78D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.08D-09 XBig12= 1.68D-06 1.24D-04. 18 vectors produced by pass 5 Test12= 1.10D-14 1.08D-09 XBig12= 1.31D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.08D-09 XBig12= 2.70D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.916 -18.045 252.639 27.556 7.888 167.451 371.699 -101.986 654.957 123.527 13.406 397.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487.700S 2017-05-18T07:39:36.000+02:00 -14.09646 -14.05503 -14.04361 -14.03803 -10.01461 -10.00821 -9.98696 -9.98651 -9.97842 -9.97713 -9.97225 -9.97208 -9.93917 -9.93692 -9.93261 -9.92457 -9.92357 -9.92326 -9.92255 -9.92224 -0.94938 -0.87857 -0.86673 -0.85469 -0.81064 -0.80136 -0.77152 -0.72537 -0.70969 -0.69211 -0.66840 -0.65112 -0.58944 -0.56955 -0.56311 -0.55678 -0.52726 -0.51583 -0.51002 -0.48108 -0.44994 -0.44452 -0.42658 -0.42243 -0.41701 -0.40151 -0.39928 -0.38931 -0.38409 -0.37716 -0.37122 -0.35325 -0.34000 -0.33876 -0.33576 -0.33363 -0.32460 -0.32364 -0.32349 -0.31939 -0.31604 -0.31023 -0.28512 -0.25668 -0.24357 -0.24009 -0.22590 -0.15372 -0.06588 -0.06259 -0.05564 -0.05431 -0.04655 -0.02342 -0.00890 -0.00633 0.01251 0.05425 0.05837 0.07018 0.07553 0.08019 0.08610 0.09116 0.09517 0.11064 0.11805 0.11864 0.12548 0.12955 0.13150 0.14024 0.15716 0.16425 0.16943 0.17538 0.19714 0.20101 0.20717 0.20971 0.22078 0.22817 0.24331 0.24947 0.25356 0.25815 0.26857 0.27217 0.27568 0.28674 0.28754 0.29868 0.30711 0.31351 0.32086 0.32543 0.33293 0.33541 0.33822 0.34757 0.34896 0.35369 0.35793 0.36103 0.36538 0.38070 0.38706 0.38790 0.38917 0.39563 0.39729 0.40376 0.41446 0.41749 0.42279 0.42764 0.44127 0.45218 0.45702 0.46682 0.47407 0.49036 0.49868 0.51060 0.52642 0.54168 0.54694 0.56985 0.57617 0.59084 0.59675 0.60067 0.60654 0.61307 0.61566 0.63502 0.63934 0.64577 0.65452 0.66653 0.68769 0.69394 0.71572 0.72809 0.75333 0.76578 0.80126 0.82046 0.82867 0.83983 0.85371 0.87175 0.89722 0.91141 0.92582 0.93136 0.95380 0.98559 0.99127 1.02190 1.02275 1.03425 1.05150 1.07612 1.09079 1.10432 1.13977 1.14842 1.16977 1.18982 1.21433 1.26814 1.28589 1.29452 1.32927 1.35617 1.37849 1.41040 1.48197 1.49387 22.24382 22.29971 22.42159 22.51054 22.52270 22.54133 22.56158 22.57360 22.59331 22.60980 22.63681 22.64461 22.66844 22.70622 22.70814 22.76135 31.44695 31.46430 31.48082 31.49743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.188851 0.000725 0.000747 0.011152 -0.583035 0.313003 0.501615 -0.193593 -0.339416 -0.298401 -0.370899 -0.411029 0.241672 -0.224569 -0.223381 -0.235948 0.196048 -0.235074 -0.244882 -0.223800 0.275700 0.234494 0.263821 0.279579 0.261140 0.240085 0.249593 0.232249 0.235873 0.235382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C C C C C C C C C C C C C -0.188851 0.000725 0.000747 0.011152 -0.072841 0.313003 0.501615 0.070228 -0.059837 -0.037261 -0.130814 -0.161436 0.241672 0.007680 0.012492 -0.000566 0.196048 -0.235074 -0.244882 -0.223800 0.00000 -2.04960131e+00 2.26008206e+00 -2.82982169e-01 1.87916451e+02 -1.80452616e+01 2.52638631e+02 2.75556474e+01 7.88767928e+00 1.67451253e+02 -9.7326 -6.6640 -6.2055 -0.0003 0.0001 0.0005 18.2091 25.3768 41.0916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0686 25.2908 41.0646 63.6139 72.7123 106.2148 118.7202 140.2809 148.5351 177.6857 202.4574 239.7516 257.9113 293.5877 334.1855 358.0366 402.7709 426.3766 438.9946 447.2090 461.4567 498.6539 525.1978 564.1457 575.0446 597.7649 604.1555 615.2645 656.7441 696.1382 708.5437 719.9056 754.0383 762.9055 802.8610 829.8632 853.4232 854.7414 878.6129 899.4357 914.3666 967.6468 980.3698 990.8244 1001.3442 1027.4122 1031.1997 1062.3921 1090.1664 1097.8517 1154.9927 1175.8674 1192.2701 1195.9007 1208.0834 1221.4328 1256.7740 1308.2539 1341.4483 1353.7913 1368.0500 1387.9667 1430.5432 1442.6502 1456.8223 1482.6787 1487.7634 1492.4927 1542.2301 1596.6936 1614.8971 2154.4573 2165.4657 2180.3316 3015.1700 3085.6094 3121.6395 3127.7855 3138.8799 3151.5641 3168.1754 3217.1337 3233.7895 3251.0330 7.8122 4.6602 6.7314 5.5250 7.6330 7.3047 9.3323 10.5939 8.5464 6.0468 5.8079 6.9648 6.2090 5.6165 3.3344 9.1530 2.8082 3.9733 6.7306 7.8914 3.6790 7.2738 12.0432 6.9121 4.7864 8.2622 4.0205 6.0552 5.6671 3.6817 2.9382 2.2295 1.2810 2.2719 3.4059 1.6206 4.3441 1.4146 4.7904 1.3948 1.4052 1.8903 1.3962 5.7850 1.3485 2.2815 2.5054 2.1344 1.5852 1.5490 1.7906 1.0631 1.6285 1.5309 4.1917 2.2108 2.2503 1.5168 2.7621 1.8628 2.1401 4.9360 4.6010 2.2596 2.7281 1.8848 5.9038 1.4557 6.4742 6.0353 5.9143 12.6286 12.6383 12.6334 1.0657 1.0969 1.0874 1.0875 1.0912 1.0959 1.1015 1.0917 1.0970 1.1081 0.0015 0.0018 0.0067 0.0132 0.0238 0.0486 0.0775 0.1228 0.1111 0.1125 0.1403 0.2359 0.2433 0.2852 0.2194 0.6913 0.2684 0.4256 0.7642 0.9299 0.4616 1.0656 1.9572 1.2961 0.9325 1.7394 0.8646 1.3505 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